Euphorbin E

Details

• Internal ID: a1fbe6d9-f22c-4bc2-b976-63324dd05a4a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids
• IUPAC Name: methyl (1S,2S,3aE,5S,6E,9R,11R,12E)-4,9-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-1,2,3,5,9,10,11,13a-octahydrocyclopenta[12]annulene-11-carboxylate
• SMILES (Canonical): CC1CC2=C(C(C=CC(C(CC(C(=CC2C1OC(=O)C3=CC=CC=C3)C)C(=O)OC)OC(=O)C)(C)C)C)OC(=O)C
• SMILES (Isomeric): C[C@H]1C/C/2=C(/[C@H](/C=C/C([C@@H](C[C@H](/C(=C/C2[C@H]1OC(=O)C3=CC=CC=C3)/C)C(=O)OC)OC(=O)C)(C)C)C)\OC(=O)C
• InChI: InChI=1S/C33H42O8/c1-19-14-15-33(6,7)28(39-22(4)34)18-25(32(37)38-8)20(2)16-26-27(29(19)40-23(5)35)17-21(3)30(26)41-31(36)24-12-10-9-11-13-24/h9-16,19,21,25-26,28,30H,17-18H2,1-8H3/b15-14+,20-16+,29-27+/t19-,21-,25+,26?,28+,30-/m0/s1
• InChI Key: BSEUVBISSZPVKT-VRCZBDOOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₂O₈
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.28796829 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 5.80

Synonyms

• 126239-93-8
• 1H-Cyclopentacyclododecene-1,4,9,11-tetrol, 2,3,5,8,9,10,11,13a-octahydro-2,5,8,8,12-pentamethyl-, 4,9,11-triacetate 1-benzoate, (1S,2S,3aE,5S,6E,9R,11R,12E,13aR)-
• methyl (1S,2S,3aE,5S,6E,9R,11R,12E)-4,9-diacetoxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-1,2,3,5,9,10,11,13a-octahydrocyclopenta[12]annulene-11-carboxylate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.41%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.22%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	94.12%	90.17%
CHEMBL2581	P07339	Cathepsin D	93.28%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.27%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	90.12%	91.19%
CHEMBL1951	P21397	Monoamine oxidase A	89.83%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.30%	91.11%
CHEMBL5028	O14672	ADAM10	87.31%	97.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.30%	95.58%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.68%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.15%	96.95%
CHEMBL4208	P20618	Proteasome component C5	83.65%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.75%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.10%	97.14%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.31%	81.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.36%	82.69%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.32%	97.21%

Plants that contains it

• Euphorbia hirta

Cross-Links

• PubChem: 6451097
• LOTUS: LTS0159806
• wikiData: Q104945212